[Pw_forum] about charged defects in supercell calculations

patriot pershing science35 at gmail.com
Sun Mar 14 14:24:06 CET 2010


Dear all:
we know that it is possible to study charged supercell ( supercell +
charged defect or impurities) using espresso (pw) by fixing the cell
(supercell) total charge, but i would ask if it is possible using pw
to fixing the supercell charge or the defect charge in a given
position, for example i would test the ZnS supercell which contain
oxygen as impurity and i would test the positive charge (o+) or the
(o-) by fixing the position of charge in the Oxygen atomic position .


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